PubChemLite - [4-[cyano(diphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate (C34H40N4O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(C#N)(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C34H40N4O6/c1-6-36(7-2)33(40)44-23-28-22-37(34(24-35,26-14-10-8-11-15-26)27-16-12-9-13-17-27)18-19-38(28)32(39)25-20-29(41-3)31(43-5)30(21-25)42-4/h8-17,20-21,28H,6-7,18-19,22-23H2,1-5H3

InChIKey

IFEYPBDMAFSBBK-UHFFFAOYSA-N

Compound name

[4-[cyano(diphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N,N-diethylcarbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	601.30208	246.0
[M+Na]+	623.28402	248.1
[M-H]-	599.28752	251.7
[M+NH4]+	618.32862	243.8
[M+K]+	639.25796	243.4
[M+H-H2O]+	583.29206	225.5
[M+HCOO]-	645.29300	254.5
[M+CH3COO]-	659.30865	268.6
[M+Na-2H]-	621.26947	241.4
[M]+	600.29425	243.6
[M]-	600.29535	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.30208

246.0

[M+Na]+

623.28402

248.1

[M-H]-

599.28752

251.7

[M+NH4]+

618.32862

243.8

[M+K]+

639.25796

243.4

[M+H-H2O]+

583.29206

225.5

[M+HCOO]-

645.29300

254.5

[M+CH3COO]-

659.30865

268.6

[M+Na-2H]-

621.26947

241.4

[M]+

600.29425

243.6

[M]-

600.29535

243.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[4-[cyano(diphenyl)methyl]-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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